(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

C13H26N4O5S — CID 175870546

About (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (PubChem CID 175870546) has the molecular formula C13H26N4O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• PubChem CID: 175870546
• Molecular Formula: C13H26N4O5S
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.16
• IUPAC Name: (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C13H26N4O5S/c1-5(18)7(14)11(21)17-9(13(3,4)23)12(22)16-8(6(2)19)10(15)20/h5-9,18-19,23H,14H2,1-4H3,(H2,15,20)(H,16,22)(H,17,21)/t5-,6-,7+,8+,9-/m1/s1
• InChIKey: BJWTZXKDEBCEQB-XGQMLPDNSA-N
• XLogP: -2.76
• TPSA: 167.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The IUPAC name of (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (CID 175870546) is (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The canonical SMILES for (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The InChIKey is BJWTZXKDEBCEQB-XGQMLPDNSA-N. The full InChI is InChI=1S/C13H26N4O5S/c1-5(18)7(14)11(21)17-9(13(3,4)23)12(22)16-8(6(2)19)10(15)20/h5-9,18-19,23H,14H2,1-4H3,(H2,15,20)(H,16,22)(H,17,21)/t5-,6-,7+,8+,9-/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide has a molecular weight of 350.44 g/mol, XLogP of -2.76, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is sourced from PubChem (CID 175870546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).